S-[2-(2-ethoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 562520
• Molecular Formular: C17H26N2O5S
• Molecular Mass: 370.46374
• Monoisotopic Mass: 370.15624294
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)COCC)CC2)cc1)NCCC(O)C
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C17H26N2O5S/c1-3-24-12-17(21)19-9-7-14-10-16(5-4-15(14)11-19)25(22,23)18-8-6-13(2)20/h4-5,10,13,18,20H,3,6-9,11-12H2,1-2H3
• InChIKey: FMBUIYXXILCIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[2-(2-ethoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-[2-(2-ethoxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-(ethoxyacetyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.020465812
• Log P: -0.019748574
• Molar Refractivity: 96.0146 cm^3
• Polarizability: 37.704247 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.129085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.019757612

供应商提供(Chembridge)

• Log P: 0.73
• LOG S: -2.52
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2